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NCID-ZINC05080952

 MMsINC code: MMs02437434
Type: Neutral
Formula: C13H19O3P
SMILES:   P(OCC)(OCC)(=O)C\C=C/c1ccccc1
InChI:   InChI=1/C13H19O3P/c1-3-15-17(14,16-4-2)12-8-11-13-9-6-5-7-10-13/h5-11H,3-4,12H2,1-2H3/b11-8-

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Potential Energy
Epot(MMFF94)=58.0954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.266 g/mol  logS: -2.53952  SlogP: 2.8957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198539  Sterimol/B1: 2.10851  Sterimol/B2: 2.89064  Sterimol/B3: 5.62861
  Sterimol/B4: 7.95592  Sterimol/L: 12.9094 
 
 Surface and Volume Properties
  Accessible surface: 522.902  Positive charged surface: 337.154  Negative charged surface: 185.749  Volume: 255.5
  Hydrophobic surface: 429.41  Hydrophilic surface: 93.492
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.